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ID: ALA4443954
Max Phase: Preclinical
Molecular Formula: C16H11N3O2
Molecular Weight: 277.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(=O)c(-c3nc4cnccc4[nH]3)cc2c1
Standard InChI: InChI=1S/C16H11N3O2/c1-9-2-3-14-10(6-9)7-11(16(20)21-14)15-18-12-4-5-17-8-13(12)19-15/h2-8H,1H3,(H,18,19)
Standard InChI Key: AFTXOIIKGOXDOT-UHFFFAOYSA-N
Associated Targets(Human)
JMJD6 Tchem Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (51 Activities)
L02 (4864 Activities)
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PHF8 Tchem Histone lysine demethylase PHF8 (151 Activities)
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KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM5C Tchem Lysine-specific demethylase 5C (224 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 277.28 | Molecular Weight (Monoisotopic): 277.0851 | AlogP: 3.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.53 | CX Basic pKa: 5.54 | CX LogP: 2.30 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -0.87 |
References
| 1. Ran T, Xiao R, Huang Q, Yuan H, Lu T, Liu W.. (2019) In Silico Discovery of JMJD6 Inhibitors for Cancer Treatment., 10 (12): [PMID:31857835] [10.1021/acsmedchemlett.9b00264] |
Source
Source(1):